>compound Glycyrrhizin_Glycyrrhizin
#instrument UPLC Q-Tof Premier, Waters
>formula C42H62O16
#smiles OC(=O)C(C)(C7)CC(C(C)(C7)1)(C(=C6)C(C)(C(C5([H])C6=O)(CCC([H])(C25C)C(C)(C)C(OC(O3)C(OC(O4)C(O)C(C(C4C(O)=O)O)O)C(C(C3C(O)=O)O)O)CC2)C)CC1)[H]
#RECORD LC-ESI-QTOF_train_data/PR100258.txt;LC-ESI-QTOF_train_data/PR100681.txt;LC-ESI-QTOF_train_data/PR100682.txt
>charge 1
>ionization [M+H]+
>parentmass 823.41157

>collision 5-60
149.1348 72.56
189.1639 71.52
217.1602 69.61
407.3314 113.5
435.3259 133.5
453.3358 3293.0
471.3469 259.6
647.3802 449.9
823.4116 376.0

>collision 5-60
113.0256 1098.0
193.0373 880.1
351.0596 1937.0
821.396 8271.0

>collision 30
193.0346 797.5
351.0559 3348.0
821.396 10790.0

